[2-[[(2R,3S,4R,5R)-5-[5-chloro-7-(cyclopentylamino)triazolo[4,5-b]pyridin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-hydroxy-3-methylbut-3-en-2-yl]phosphonic acid

C20H29ClN5O8P — CID 153358954

About [2-[[(2R,3S,4R,5R)-5-[5-chloro-7-(cyclopentylamino)triazolo[4,5-b]pyridin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-hydroxy-3-methylbut-3-en-2-yl]phosphonic acid

[2-[[(2R,3S,4R,5R)-5-[5-chloro-7-(cyclopentylamino)triazolo[4,5-b]pyridin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-hydroxy-3-methylbut-3-en-2-yl]phosphonic acid (PubChem CID 153358954) has the molecular formula C20H29ClN5O8P and a molecular weight of 533.91 g/mol. Its IUPAC name is [2-[[(2R,3S,4R,5R)-5-[5-chloro-7-(cyclopentylamino)triazolo[4,5-b]pyridin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-hydroxy-3-methylbut-3-en-2-yl]phosphonic acid.

Molecular Properties

• Compound Name: [2-[[(2R,3S,4R,5R)-5-[5-chloro-7-(cyclopentylamino)triazolo[4,5-b]pyridin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-hydroxy-3-methylbut-3-en-2-yl]phosphonic acid
• PubChem CID: 153358954
• Molecular Formula: C20H29ClN5O8P
• Molecular Weight: 533.91 g/mol
• Exact Mass: 533.14
• IUPAC Name: [2-[[(2R,3S,4R,5R)-5-[5-chloro-7-(cyclopentylamino)triazolo[4,5-b]pyridin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-hydroxy-3-methylbut-3-en-2-yl]phosphonic acid
• SMILES: C=C(C)C(CO)(OC[C@H]1O[C@@H](n2nnc3c(NC4CCCC4)cc(Cl)nc32)[C@H](O)[C@@H]1O)P(=O)(O)O
• InChI: InChI=1S/C20H29ClN5O8P/c1-10(2)20(9-27,35(30,31)32)33-8-13-16(28)17(29)19(34-13)26-18-15(24-25-26)12(7-14(21)23-18)22-11-5-3-4-6-11/h7,11,13,16-17,19,27-29H,1,3-6,8-9H2,2H3,(H,22,23)(H2,30,31,32)/t13-,16-,17-,19-,20?/m1/s1
• InChIKey: VTUVMVRNARCQID-WJKFABHDSA-N
• XLogP: 0.91
• TPSA: 192.31 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	533.91
LogP ≤ 5	0.91
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[[(2R,3S,4R,5R)-5-[5-chloro-7-(cyclopentylamino)triazolo[4,5-b]pyridin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-hydroxy-3-methylbut-3-en-2-yl]phosphonic acid?

The IUPAC name of [2-[[(2R,3S,4R,5R)-5-[5-chloro-7-(cyclopentylamino)triazolo[4,5-b]pyridin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-hydroxy-3-methylbut-3-en-2-yl]phosphonic acid (CID 153358954) is [2-[[(2R,3S,4R,5R)-5-[5-chloro-7-(cyclopentylamino)triazolo[4,5-b]pyridin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-hydroxy-3-methylbut-3-en-2-yl]phosphonic acid.

What is the SMILES notation for [2-[[(2R,3S,4R,5R)-5-[5-chloro-7-(cyclopentylamino)triazolo[4,5-b]pyridin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-hydroxy-3-methylbut-3-en-2-yl]phosphonic acid?

The canonical SMILES for [2-[[(2R,3S,4R,5R)-5-[5-chloro-7-(cyclopentylamino)triazolo[4,5-b]pyridin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-hydroxy-3-methylbut-3-en-2-yl]phosphonic acid is C=C(C)C(CO)(OC[C@H]1O[C@@H](n2nnc3c(NC4CCCC4)cc(Cl)nc32)[C@H](O)[C@@H]1O)P(=O)(O)O.

What is the InChIKey of [2-[[(2R,3S,4R,5R)-5-[5-chloro-7-(cyclopentylamino)triazolo[4,5-b]pyridin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-hydroxy-3-methylbut-3-en-2-yl]phosphonic acid?

The InChIKey is VTUVMVRNARCQID-WJKFABHDSA-N. The full InChI is InChI=1S/C20H29ClN5O8P/c1-10(2)20(9-27,35(30,31)32)33-8-13-16(28)17(29)19(34-13)26-18-15(24-25-26)12(7-14(21)23-18)22-11-5-3-4-6-11/h7,11,13,16-17,19,27-29H,1,3-6,8-9H2,2H3,(H,22,23)(H2,30,31,32)/t13-,16-,17-,19-,20?/m1/s1.

What are the key properties of [2-[[(2R,3S,4R,5R)-5-[5-chloro-7-(cyclopentylamino)triazolo[4,5-b]pyridin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-hydroxy-3-methylbut-3-en-2-yl]phosphonic acid?

[2-[[(2R,3S,4R,5R)-5-[5-chloro-7-(cyclopentylamino)triazolo[4,5-b]pyridin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-hydroxy-3-methylbut-3-en-2-yl]phosphonic acid has a molecular weight of 533.91 g/mol, XLogP of 0.91, 9 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[(2R,3S,4R,5R)-5-[5-chloro-7-(cyclopentylamino)triazolo[4,5-b]pyridin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-hydroxy-3-methylbut-3-en-2-yl]phosphonic acid is sourced from PubChem (CID 153358954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).